Quantum calculation results for "Butyl Acetate Pyrolysis and Combustion Chemistry: Mechanism Generation and Shock Tube Experiments" (Q6693403)

This repository contains the quantum calculation resultsassociated with the paperButyl Acetate Pyrolysis and Combustion Chemistry: Mechanism Generation and Shock Tube Experiments by Xiaorui Dong, Gianmaria Pio, Farhan Arafin, Andrew Laich, Jessica Baker, Erik Ninnemann, Subith S. Vasu, and William H. Green. In the BA_QM.zip, there are five subfolders: The BA_Habs folder has 18 entries related to the calculations of butyl acetate H abstraction reactions The BA_Retroene folder has 6 entries related to the calculations of butyl acetate retro-ene reactions The Species folderhas 606 entries related to the calculations of non-TS species included in the kinetic mechanisms. The TS_XYZ and XYZ folders contain the XYZ files of the calculated TS and non-TS geometries, respectively. For each species and TS calculation, the CBS-QB3 optimization/single point energycalculation is stored in the compositefolder, the frequency calculation is stored in the freq folder, and scan jobs for torsional modes (if available) are stored in the scan_XXXX folders. For reactionand TS entries, folders are named in a user-readable way. For species, folders are named according to their SMILES representation.